MMsINC Database Search


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MMsINC code: MMs03311617

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(=O)[O-])CC

InChI:

InChI=1/C13H17NO4/c1-2-18-9-12(15)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.936 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.31862	SlogP: -0.49973	Reactive groups: 0

Topological Properties
Globularity: 0.106198	Sterimol/B1: 2.8485	Sterimol/B2: 4.07807	Sterimol/B3: 4.82733
Sterimol/B4: 6.75922	Sterimol/L: 12.7872

Surface and Volume Properties
Accessible surface: 498.152	Positive charged surface: 305.865	Negative charged surface: 192.288	Volume: 243.75
Hydrophobic surface: 348.813	Hydrophilic surface: 149.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03311616
PUBCHEM-ZINC05575710